Publications by authors named "Irais Valencia-Jaime"
Article Synopsis
- The study focuses on the semi-conducting alloy BiSb and its potential as a topological insulator, emphasizing its unique thermoelectric properties across 35 different compositions at zero temperature and pressure.
- Researchers used an ab initio minima hopping method to explore various stable and metastable crystal structures of BiSb, revealing its ability to form multiple stable configurations beyond the known ones in the R3̅m space group.
- Findings include significant spin-orbit interactions implicated in spintronics, the discovery of an orthorhombic structure indicating type-II Weyl semimetal behavior, and thermoelectric properties comparable to BiTe, although with a slightly lower theoretical maximum efficiency.
Intermetallic Li-Al compounds are on the one hand key materials for light-weight engineering, and on the other hand, they have been proposed for high-capacity electrodes for Li batteries. We determine from first-principles the phase diagram of Li-Al binary crystals using the minima hopping structural prediction method. Beside reproducing the experimentally reported phases (LiAl, Li3Al2, Li9Al4, LiAl3, and Li2Al), we unveil a structural variety larger than expected by discovering six unreported binary phases likely to be thermodynamically stable.
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